data_LEP
# 
_chem_comp.id                                    LEP 
_chem_comp.name                                  N-phosphono-L-leucine 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N O5 P" 
_chem_comp.mon_nstd_parent_comp_id               LEU 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-01-20 
_chem_comp.pdbx_modified_date                    2009-02-17
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        211.153 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LEP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2TMN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
LEP OXT  OXT  O 0 1 N N N 53.033 15.930 -4.338 -0.752 -2.454 0.710  OXT  LEP 1  
LEP N    N    N 0 1 N N N 51.647 18.358 -4.546 -0.374 0.136  0.879  N    LEP 2  
LEP CA   CA   C 0 1 N N S 52.845 18.274 -3.728 0.502  -0.604 -0.038 CA   LEP 3  
LEP C    C    C 0 1 N N N 53.654 17.016 -4.017 0.143  -2.068 -0.005 C    LEP 4  
LEP O    O    O 0 1 N N N 54.877 17.099 -3.857 0.816  -2.942 -0.769 O    LEP 5  
LEP CB   CB   C 0 1 N N N 52.511 18.258 -2.230 1.959  -0.428 0.394  CB   LEP 6  
LEP CG   CG   C 0 1 N N N 53.658 18.245 -1.268 2.370  1.036  0.217  CG   LEP 7  
LEP CD1  CD1  C 0 1 N N N 54.569 19.458 -1.522 3.770  1.247  0.799  CD1  LEP 8  
LEP CD2  CD2  C 0 1 N N N 52.857 18.186 0.045  2.378  1.386  -1.272 CD2  LEP 9  
LEP P    P    P 0 1 N N N 51.711 18.957 -6.294 -1.691 0.789  0.060  P    LEP 10 
LEP O1   O1   O 0 1 N N N 51.695 20.529 -6.165 -1.167 1.798  -1.081 O1   LEP 11 
LEP O2   O2   O 0 1 N N N 53.151 18.547 -6.825 -2.541 -0.397 -0.621 O2   LEP 12 
LEP O3   O3   O 0 1 N N N 50.559 18.333 -7.008 -2.549 1.526  1.014  O3   LEP 13 
LEP HN   HN   H 0 1 N N N 51.037 18.989 -4.067 0.139  0.854  1.369  HN   LEP 14 
LEP HA   HA   H 0 1 N N N 53.432 19.168 -3.985 0.375  -0.222 -1.051 HA   LEP 15 
LEP HO   HO   H 0 1 N N N 55.275 16.249 -4.006 0.549  -3.869 -0.714 HO   LEP 16 
LEP HB   HB   H 0 1 N N N 51.930 19.168 -2.022 2.065  -0.710 1.442  HB   LEP 17 
LEP HBA  HBA  H 0 1 N N N 51.988 17.305 -2.064 2.600  -1.061 -0.219 HBA  LEP 18 
LEP HG   HG   H 0 1 N N N 54.400 17.434 -1.316 1.660  1.678  0.738  HG   LEP 19 
LEP HD1  HD1  H 0 1 N N N 54.786 19.960 -0.568 4.464  0.543  0.340  HD1  LEP 20 
LEP HD1A HD1A H 0 0 N N N 55.510 19.120 -1.981 4.098  2.266  0.595  HD1A LEP 21 
LEP HD1B HD1B H 0 0 N N N 54.062 20.161 -2.199 3.744  1.082  1.876  HD1B LEP 22 
LEP HD2  HD2  H 0 1 N N N 53.551 18.172 0.898  1.382  1.236  -1.686 HD2  LEP 23 
LEP HD2A HD2A H 0 0 N N N 52.206 19.069 0.117  2.671  2.429  -1.398 HD2A LEP 24 
LEP HD2B HD2B H 0 0 N N N 52.242 17.274 0.058  3.089  0.744  -1.793 HD2B LEP 25 
LEP HO1  HO1  H 0 1 N N N 51.692 20.772 -5.247 -0.597 1.382  -1.742 HO1  LEP 26 
LEP HO2  HO2  H 0 1 N N N 53.129 18.465 -7.771 -3.317 -0.093 -1.111 HO2  LEP 27 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
LEP OXT C    DOUB N N 1  
LEP P   N    SING N N 2  
LEP N   CA   SING N N 3  
LEP N   HN   SING N N 4  
LEP C   CA   SING N N 5  
LEP CA  CB   SING N N 6  
LEP CA  HA   SING N N 7  
LEP C   O    SING N N 8  
LEP O   HO   SING N N 9  
LEP CB  CG   SING N N 10 
LEP CB  HB   SING N N 11 
LEP CB  HBA  SING N N 12 
LEP CD1 CG   SING N N 13 
LEP CG  CD2  SING N N 14 
LEP CG  HG   SING N N 15 
LEP CD1 HD1  SING N N 16 
LEP CD1 HD1A SING N N 17 
LEP CD1 HD1B SING N N 18 
LEP CD2 HD2  SING N N 19 
LEP CD2 HD2A SING N N 20 
LEP CD2 HD2B SING N N 21 
LEP O3  P    DOUB N N 22 
LEP O2  P    SING N N 23 
LEP P   O1   SING N N 24 
LEP O1  HO1  SING N N 25 
LEP O2  HO2  SING N N 26 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
LEP SMILES           ACDLabs              10.04 O=P(O)(O)NC(C(=O)O)CC(C)C                                                                                       
LEP InChI            InChI                1.02b InChI=1/C6H14NO5P/c1-4(2)3-5(6(8)9)7-13(10,11)12/h4-5H,3H2,1-2H3,(H,8,9)(H3,7,10,11,12)/t5-/m0/s1/f/h7-8,10-11H 
LEP InChIKey         InChI                1.02b ZURMPUGZPCBQHN-ZXOSGMLEDB                                                                                       
LEP SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](N[P](O)(O)=O)C(O)=O                                                                                 
LEP SMILES           CACTVS               3.341 CC(C)C[CH](N[P](O)(O)=O)C(O)=O                                                                                  
LEP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@@H](C(=O)O)NP(=O)(O)O                                                                                  
LEP SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(C(=O)O)NP(=O)(O)O                                                                                       
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
LEP "SYSTEMATIC NAME" ACDLabs              10.04 N-phosphono-L-leucine                            
LEP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-4-methyl-2-(phosphonoamino)pentanoic acid" 
# 
